Topological Characterization of Carbon Graphite and Crystal Cubic Carbon Structures

Molecules. 2017 Sep 7;22(9):1496. doi: 10.3390/molecules22091496.

Abstract

Graph theory is used for modeling, designing, analysis and understanding chemical structures or chemical networks and their properties. The molecular graph is a graph consisting of atoms called vertices and the chemical bond between atoms called edges. In this article, we study the chemical graphs of carbon graphite and crystal structure of cubic carbon. Moreover, we compute and give closed formulas of degree based additive topological indices, namely hyper-Zagreb index, first multiple and second multiple Zagreb indices, and first and second Zagreb polynomials.

Keywords: Zagreb polynomials; carbon graphite; crystal structure of cubic carbon; first multiple Zagreb index; hyper-Zagreb index; second multiple Zagreb index.

MeSH terms

  • Algorithms
  • Crystallization
  • Graphite / chemistry*
  • Models, Chemical*
  • Quantitative Structure-Activity Relationship*

Substances

  • Graphite